trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate

C29H58O5Si3 — CID 91752942

IUPACtrimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C29H58O5Si3/c1-11-12-15-18-24(30)21-22-26-25(19-16-13-14-17-20-29(31)34-37(8,9)10)27(32-35(2,3)4)23-28(26)33-36(5,6)7/h13,16,25-28H,11-12,14-15,17-23H2,1-10H3/b16-13-/t25-,26-,27+,28-/m1/s1
InChIKeyMSMSAAVJCYZXJI-WLCWNDJTSA-N
MW571.04 g/mol
LogP8.49
Rot. Bonds18

About trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate

trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate (PubChem CID 91752942) has the molecular formula C29H58O5Si3 and a molecular weight of 571.04 g/mol. Its IUPAC name is trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nametrimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate
PubChem CID91752942
Molecular FormulaC29H58O5Si3
Molecular Weight571.04 g/mol
Exact Mass570.36
IUPAC Nametrimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C29H58O5Si3/c1-11-12-15-18-24(30)21-22-26-25(19-16-13-14-17-20-29(31)34-37(8,9)10)27(32-35(2,3)4)23-28(26)33-36(5,6)7/h13,16,25-28H,11-12,14-15,17-23H2,1-10H3/b16-13-/t25-,26-,27+,28-/m1/s1
InChIKeyMSMSAAVJCYZXJI-WLCWNDJTSA-N
XLogP8.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.04
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate (CID 91752942) is trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate is CCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?
The InChIKey is MSMSAAVJCYZXJI-WLCWNDJTSA-N. The full InChI is InChI=1S/C29H58O5Si3/c1-11-12-15-18-24(30)21-22-26-25(19-16-13-14-17-20-29(31)34-37(8,9)10)27(32-35(2,3)4)23-28(26)33-36(5,6)7/h13,16,25-28H,11-12,14-15,17-23H2,1-10H3/b16-13-/t25-,26-,27+,28-/m1/s1.
What are the key properties of trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?
trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate has a molecular weight of 571.04 g/mol, XLogP of 8.49, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-(3-oxooctyl)-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91752942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).